Molecule card · MolClass #5372

NOCAS_M61

NOCAS_M61: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5372
InChIKey: HHRACYLRBOUBKM-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)OCC2CO2
Standard InChI: InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3
Stored Murcko scaffold: O(c1ccccc1)CC2OC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 206.281 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.391; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · NOCAS_M61
Ames Categorization
Dataset #6 · 3101-60-8